1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(2-chlorophenyl)thiourea

C17H16ClN3OS — CID 2727568

IUPAC1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(2-chlorophenyl)thiourea
SMILESCC(=O)N1CCc2cc(NC(=S)Nc3ccccc3Cl)ccc21
InChIInChI=1S/C17H16ClN3OS/c1-11(22)21-9-8-12-10-13(6-7-16(12)21)19-17(23)20-15-5-3-2-4-14(15)18/h2-7,10H,8-9H2,1H3,(H2,19,20,23)
InChIKeyOMKGNXODKOFSEY-UHFFFAOYSA-N
MW345.86 g/mol
LogP4.06
Rot. Bonds2

About 1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(2-chlorophenyl)thiourea

1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(2-chlorophenyl)thiourea (PubChem CID 2727568) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is 1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(2-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(2-chlorophenyl)thiourea
PubChem CID2727568
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC Name1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(2-chlorophenyl)thiourea
SMILESCC(=O)N1CCc2cc(NC(=S)Nc3ccccc3Cl)ccc21
InChIInChI=1S/C17H16ClN3OS/c1-11(22)21-9-8-12-10-13(6-7-16(12)21)19-17(23)20-15-5-3-2-4-14(15)18/h2-7,10H,8-9H2,1H3,(H2,19,20,23)
InChIKeyOMKGNXODKOFSEY-UHFFFAOYSA-N
XLogP4.06
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(1-acetyl-2,3-dihydroindol-5-yl)-2-chlorobenzenesulfonamide
CID 42388549
1-(1-acetyl-2,3-dihydroindol-5-yl)-N-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 53155707
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(2-chlorophenyl)butanamide
CID 46276882
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-bromoacetamide
CID 63679851
1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(4-methylphenyl)urea
CID 17485020
N-(1-acetyl-2,3-dihydroindol-5-yl)pentanamide
CID 39952141
N-(1-acetyl-2,3-dihydroindol-5-yl)-3-phenylpropanamide
CID 42424044
(Z)-N-(1-acetyl-2,3-dihydroindol-5-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 97428981
N-(1-acetyl-2,3-dihydroindol-5-yl)quinoline-2-carboxamide
CID 17453567
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-methyl-2-(methylamino)propanamide
CID 62836406
(2R)-N-(1-acetyl-2,3-dihydroindol-5-yl)-2-aminopropanamide;hydrochloride
CID 119271750
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-methylbutanamide
CID 24684877

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(2-chlorophenyl)thiourea?
The IUPAC name of 1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(2-chlorophenyl)thiourea (CID 2727568) is 1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(2-chlorophenyl)thiourea.
What is the SMILES notation for 1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(2-chlorophenyl)thiourea?
The canonical SMILES for 1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(2-chlorophenyl)thiourea is CC(=O)N1CCc2cc(NC(=S)Nc3ccccc3Cl)ccc21.
What is the InChIKey of 1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(2-chlorophenyl)thiourea?
The InChIKey is OMKGNXODKOFSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c1-11(22)21-9-8-12-10-13(6-7-16(12)21)19-17(23)20-15-5-3-2-4-14(15)18/h2-7,10H,8-9H2,1H3,(H2,19,20,23).
What are the key properties of 1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(2-chlorophenyl)thiourea?
1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(2-chlorophenyl)thiourea has a molecular weight of 345.86 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(2-chlorophenyl)thiourea is sourced from PubChem (CID 2727568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).